GENERAL INFO

Title: 000095279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 5 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1484.17937707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 3.0584 3.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6997 -109.4748 -93.3523 -25.6279 -0.0004 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1484.17937907 Eh
Zero-point correction 0.218542 Eh
Thermal correction to Energy 0.234915 Eh
Thermal correction to Enthalpy 0.235859 Eh
Thermal correction to Gibbs Free Energy 0.172889 Eh
Sum of electronic and zero-point Energies -1483.960837 Eh
Sum of electronic and thermal Energies -1483.944464 Eh
Sum of electronic and thermal Enthalpies -1483.943520 Eh
Sum of electronic and thermal Free Energies -1484.006490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 3.0585 3.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5768 -106.5980 -93.6894 -22.2560 -0.0004 -0.0002

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